Does the proton-transfer reaction take place in the ground state of phenol(H2O)4 clusters?
✍ Scribed by Hidekazu Watanabe; Suehiro Iwata
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 457 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
In recent experimental studies of infrared (IR) spectra of hydrated phenol clusters, the Mikami and Ebata group at Tohoku University attributed apparently two very different spectra to PhOH(H,O),. The first spectrum has a wide transparent region between 3500 and 3700 cm-', which they named a window region. The second spectrum has several absorption bands in this window region. Our previous study revealed that the first spectrum was assigned to the isomers which have a single-ring structure of a hydrogenbonding network of OH'S of phenol and waters. The experimentalists suggested that the second spectrum might be identified to a proton-transferred phenol-water cluster. In the present article, the geometrical structures of proton-transferred hydrated phenol clusters were determined with the ab initio molecular orbital method and their IR spectra were calculated. The proton-transferred phenol-water cluster is at a stable local minimum, but the energy is much higher than that of the most stable nontransferred cluster. The calculated IR spectrum has a still wider window region and is far different from the experimental spectrum of the second type.